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Compound Detail

CHEMBL2418398

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COC(=O)c1c(C)nc(NCCCNc2ccnc3cc(Cl)ccc23)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418398
Phase Preclinical
Structure Type MOL
InChI Key CKKBASYLVUNGDG-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
5.35
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClN5O2
MW 461.95
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.19

Activity Summary

EC50 3 meas. best 5.96
IC50 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.27 6.225 542.0 2
Feline coronavirus
CHEMBL612744
 EC50 5.96 5.96 1100.0 1
Cytomegalovirus
CHEMBL613134
 EC50 4.96 4.89 10940.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 542.0 nM 6.27 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 23811093
Plasmodium falciparum IC50 = 659.0 nM 6.18 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by... 23811093
Feline coronavirus EC50 = 1100.0 nM 5.96 Antiviral activity against Feline coronavirus infected in cat CRFK cells assesse... 23811093
Cytomegalovirus EC50 = 10940.0 nM 4.96 Antiviral activity against Cytomegalovirus AD-169 infected in human HEL cells as... 23811093
Cytomegalovirus EC50 = 15300.0 nM 4.82 Antiviral activity against Cytomegalovirus Davis infected in human HEL cells ass... 23811093

Literature References

PubMed DOI Target Context # Activities
23811093 10.1016/j.ejmech.2013.05.046 Unchecked 2
23811093 10.1016/j.ejmech.2013.05.046 Cytomegalovirus 2
23811093 10.1016/j.ejmech.2013.05.046 Human alphaherpesvirus 3 2
23811093 10.1016/j.ejmech.2013.05.046 Plasmodium falciparum 2
23811093 10.1016/j.ejmech.2013.05.046 Human alphaherpesvirus 1 2
23811093 10.1016/j.ejmech.2013.05.046 Vesicular stomatitis virus 2
23811093 10.1016/j.ejmech.2013.05.046 Coxsackievirus 2
23811093 10.1016/j.ejmech.2013.05.046 Influenza A virus 2
23811093 10.1016/j.ejmech.2013.05.046 MDCK 2
23811093 10.1016/j.ejmech.2013.05.046 Vero 1
23811093 10.1016/j.ejmech.2013.05.046 Punta Toro virus 1
23811093 10.1016/j.ejmech.2013.05.046 Sindbis virus 1
23811093 10.1016/j.ejmech.2013.05.046 Mammalian orthoreovirus 1 1
23811093 10.1016/j.ejmech.2013.05.046 Human respirovirus 3 1
23811093 10.1016/j.ejmech.2013.05.046 HeLa 1
23811093 10.1016/j.ejmech.2013.05.046 Respiratory syncytial virus 1
23811093 10.1016/j.ejmech.2013.05.046 Influenza B virus 1
23811093 10.1016/j.ejmech.2013.05.046 ADMET 1
23811093 10.1016/j.ejmech.2013.05.046 Vaccinia virus 1
23811093 10.1016/j.ejmech.2013.05.046 Feline coronavirus 1

Data from ChEMBL 36 via Core Engine